CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A
1	2	no	Cs	¹A^'

Conformer 1 (C1)

Jump to S1C2

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-375.670900
Energy at 298.15K
HF Energy	-375.670900
Nuclear repulsion energy	189.345351

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3390	3061	22.48	41.08	0.11	0.19
2	A	3368	3041	4.33	80.42	0.64	0.78
3	A	3299	2978	7.37	98.02	0.10	0.18
4	A	1670	1508	5.41	9.41	0.75	0.86
5	A	1596	1441	10.31	2.41	0.72	0.84
6	A	1545	1395	28.16	5.66	0.75	0.86
7	A	1476	1333	21.84	2.89	0.74	0.85
8	A	1368	1235	15.46	10.39	0.72	0.84
9	A	1261	1139	56.14	7.85	0.74	0.85
10	A	1237	1117	59.57	4.26	0.61	0.76
11	A	1183	1068	166.09	3.21	0.37	0.54
12	A	1136	1025	61.15	8.94	0.46	0.63
13	A	997	900	48.82	7.28	0.28	0.44
14	A	592	534	9.58	2.56	0.34	0.51
15	A	503	454	35.32	0.94	0.73	0.85
16	A	442	399	11.16	2.05	0.54	0.70
17	A	262	236	17.28	0.09	0.58	0.73
18	A	121	109	16.68	0.05	0.71	0.83

Unscaled Zero Point Vibrational Energy (zpe) 12722.1 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11486.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G

A	B	C
0.29515	0.11999	0.09245

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.758	-0.581	-0.322
C2	0.448	0.018	0.332
F3	-1.892	0.095	0.173
F4	1.539	-0.778	0.010
F5	0.692	1.277	-0.183
H6	-0.719	-0.451	-1.389
H7	-0.849	-1.622	-0.066
H8	0.380	0.098	1.398

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.4976	1.4097	2.3293	2.3620	1.0756	1.0756	2.1721
C2	1.4976		2.3466	1.3881	1.3822	2.1313	2.1283	1.0716
F3	1.4097	2.3466		3.5436	2.8641	2.0281	2.0234	2.5816
F4	2.3293	1.3881	3.5436		2.2311	2.6758	2.5331	2.0093
F5	2.3620	1.3822	2.8641	2.2311		2.5359	3.2856	1.9973
H6	1.0756	2.1313	2.0281	2.6758	2.5359		1.7721	3.0460
H7	1.0756	2.1283	2.0234	2.5331	3.2856	1.7721		2.5716
H8	2.1721	1.0716	2.5816	2.0093	1.9973	3.0460	2.5716

picture of Ethane, 1,1,2-trifluoro state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	107.581	C1	C2	F5	110.143
C1	C2	H8	114.426	C2	C1	F3	107.601
C2	C1	H6	110.777	C2	C1	H7	110.534
F3	C1	H6	108.633	F3	C1	H7	108.259
F4	C2	F5	107.286	F4	C2	H8	108.867
F5	C2	H8	108.302	H6	C1	H7	110.924

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.063
2	C	0.615
3	F	-0.444
4	F	-0.433
5	F	-0.421
6	H	0.214
7	H	0.199
8	H	0.208

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.416	-2.036	0.430	2.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.210	2.231	2.153
y	2.231	-28.716	0.865
z	2.153	0.865	-24.050

Traceless
	x	y	z
x	-8.827	2.231	2.153
y	2.231	0.914	0.865
z	2.153	0.865	7.913

Polar
3z²-r²	15.826
x²-y²	-6.494
xy	2.231
xz	2.153
yz	0.865

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.956	-0.140	-0.087
y	-0.140	3.049	0.004
z	-0.087	0.004	2.810

<r²> (average value of r²) Å²

<r²>	113.019
(<r²>)^1/2	10.631

Conformer 2 (Cs)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-375.666150
Energy at 298.15K
HF Energy	-375.666150
Nuclear repulsion energy	192.380430

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3348	3023	30.00	81.91	0.18	0.30
2	A'	3285	2966	8.48	90.06	0.15	0.26
3	A'	1667	1505	5.00	9.30	0.75	0.86
4	A'	1580	1426	9.13	0.58	0.69	0.82
5	A'	1556	1405	31.58	5.36	0.70	0.82
6	A'	1276	1152	101.39	8.36	0.52	0.68
7	A'	1151	1039	11.96	4.90	0.75	0.86
8	A'	952	860	62.13	10.34	0.08	0.14
9	A'	790	713	74.34	3.87	0.57	0.72
10	A'	512	462	24.66	2.05	0.75	0.86
11	A'	249	225	3.60	0.22	0.55	0.71
12	A"	3351	3026	12.92	51.56	0.75	0.86
13	A"	1540	1391	36.16	1.86	0.75	0.86
14	A"	1391	1256	19.55	19.74	0.75	0.86
15	A"	1245	1124	78.20	1.58	0.75	0.86
16	A"	1061	958	74.55	5.66	0.75	0.86
17	A"	392	354	0.15	0.29	0.75	0.86
18	A"	121	109	4.52	0.09	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 12733.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 11497.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-31G

A	B	C
0.23944	0.14032	0.11420

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.761	-0.816	0.000
C2	0.369	0.627	0.000
F3	-0.394	-1.615	0.000
F4	-0.394	0.915	1.116
F5	-0.394	0.915	-1.116
H6	1.328	-1.048	-0.885
H7	1.328	-1.048	0.885
H8	1.217	1.286	0.000

Atom - Atom Distances (Å)

	C1	C2	F3	F4	F5	H6	H7	H8
C1		1.4954	1.4044	2.3619	2.3619	1.0767	1.0767	2.1512
C2	1.4954		2.3680	1.3827	1.3827	2.1236	2.1236	1.0742
F3	1.4044	2.3680		2.7655	2.7655	2.0179	2.0179	3.3183
F4	2.3619	1.3827	2.7655		2.2330	3.2906	2.6220	1.9949
F5	2.3619	1.3827	2.7655	2.2330		2.6220	3.2906	1.9949
H6	1.0767	2.1236	2.0179	3.2906	2.6220		1.7704	2.4989
H7	1.0767	2.1236	2.0179	2.6220	3.2906	1.7704		2.4989
H8	2.1512	1.0742	3.3183	1.9949	1.9949	2.4989	2.4989

picture of Ethane, 1,1,2-trifluoro state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	F4	110.239	C1	C2	F5	110.239
C1	C2	H8	112.656	C2	C1	F3	109.456
C2	C1	H6	110.246	C2	C1	H7	110.246
F3	C1	H6	108.116	F3	C1	H7	108.116
F4	C2	F5	107.705	F4	C2	H8	107.918
F5	C2	H8	107.918	H6	C1	H7	110.602

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.076
2	C	0.620
3	F	-0.431
4	F	-0.420
5	F	-0.420
6	H	0.195
7	H	0.195
8	H	0.186

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	4.597	0.201	0.000	4.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.759	-0.440	0.000
y	-0.440	-29.755	0.000
z	0.000	0.000	-29.748

Traceless
	x	y	z
x	4.992	-0.440	0.000
y	-0.440	-2.502	0.000
z	0.000	0.000	-2.491

Polar
3z²-r²	-4.981
x²-y²	4.996
xy	-0.440
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	2.988	0.074	0.000
y	0.074	2.836	0.000
z	0.000	0.000	3.073

<r²> (average value of r²) Å²

<r²>	103.795
(<r²>)^1/2	10.188

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

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All results from a given calculation for CHF2CH2F (Ethane, 1,1,2-trifluoro)

using model chemistry: HF/6-31G

States and conformations

Conformer 1 (C1)

Conformer 2 (Cs)

All results from a given calculation for CHF₂CH₂F (Ethane, 1,1,2-trifluoro)